benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate

C22H23NO4 — CID 67787148

IUPACbenzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate
SMILESCCOC(=O)CCCc1[nH]c2ccccc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO4/c1-2-26-20(24)14-8-13-19-21(17-11-6-7-12-18(17)23-19)22(25)27-15-16-9-4-3-5-10-16/h3-7,9-12,23H,2,8,13-15H2,1H3
InChIKeyCWLNMEWROOZWLM-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.41
Rot. Bonds8

About benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate

benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate (PubChem CID 67787148) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate
PubChem CID67787148
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namebenzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate
SMILESCCOC(=O)CCCc1[nH]c2ccccc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO4/c1-2-26-20(24)14-8-13-19-21(17-11-6-7-12-18(17)23-19)22(25)27-15-16-9-4-3-5-10-16/h3-7,9-12,23H,2,8,13-15H2,1H3
InChIKeyCWLNMEWROOZWLM-UHFFFAOYSA-N
XLogP4.41
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate
CID 67786587
methyl 2-(2-phenylmethoxyethyl)-1H-indole-3-carboxylate
CID 24988540
benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate
CID 68573887
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 13220947
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate
CID 67834551
benzyl 4-phenylbutanoate
CID 11961623
ethyl 6-(phenylmethoxyamino)hexanoate
CID 64974453
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl heptadecanoate
CID 522569
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate?
The IUPAC name of benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate (CID 67787148) is benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate.
What is the SMILES notation for benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate?
The canonical SMILES for benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate is CCOC(=O)CCCc1[nH]c2ccccc2c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate?
The InChIKey is CWLNMEWROOZWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-2-26-20(24)14-8-13-19-21(17-11-6-7-12-18(17)23-19)22(25)27-15-16-9-4-3-5-10-16/h3-7,9-12,23H,2,8,13-15H2,1H3.
What are the key properties of benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate?
benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 67787148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).